tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate

C18H29NO4 — CID 71919225

IUPACtert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOc1ccc(CN[C@H](CC(C)C)C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C18H29NO4/c1-12(2)9-14(17(21)23-18(3,4)5)19-11-13-7-8-16(22-6)15(20)10-13/h7-8,10,12,14,19-20H,9,11H2,1-6H3/t14-/m1/s1
InChIKeyOGBVNPOSIRLHTL-CQSZACIVSA-N
MW323.43 g/mol
LogP3.25
Rot. Bonds7

About tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate

tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate (PubChem CID 71919225) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
PubChem CID71919225
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOc1ccc(CN[C@H](CC(C)C)C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C18H29NO4/c1-12(2)9-14(17(21)23-18(3,4)5)19-11-13-7-8-16(22-6)15(20)10-13/h7-8,10,12,14,19-20H,9,11H2,1-6H3/t14-/m1/s1
InChIKeyOGBVNPOSIRLHTL-CQSZACIVSA-N
XLogP3.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750577
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate (CID 71919225) is tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate is COc1ccc(CN[C@H](CC(C)C)C(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate?
The InChIKey is OGBVNPOSIRLHTL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12(2)9-14(17(21)23-18(3,4)5)19-11-13-7-8-16(22-6)15(20)10-13/h7-8,10,12,14,19-20H,9,11H2,1-6H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate?
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate has a molecular weight of 323.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 71919225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).